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Information card for entry 4502459
Preview
| Coordinates | 4502459.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H78 Cd3 N8 O24 |
|---|---|
| Calculated formula | C54 H78 Cd3 N8 O24 |
| SMILES | C(=O)(c1ccccc1)O[Cd]([OH2])([OH2])([N]12CN3CN(C[N](C3)(C1)[Cd]13([OH2])([OH2])([O]=C(c4ccccc4)O1)OC(c1ccccc1)=[O]3)C2)([N]12CN3CN(C[N](C3)(C1)[Cd]13([OH2])([OH2])([O]=C(c4ccccc4)O1)OC(c1ccccc1)=[O]3)C2)OC(=O)c1ccccc1.O.O.O.O.O.O |
| Title of publication | Self-Assembled Molecular Complexes and Coordination Polymers of CdII, Hexamine, and Monocarboxylates: Structural Analysis and Theoretical Studies of Supramolecular Interactions |
| Authors of publication | Hazra, Shantanu; Sarkar, Biswarup; Naiya, Subrata; Drew, Michael G. B.; Frontera, Antonio; Escudero, Daniel; Ghosh, Ashutosh |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 4 |
| Pages of publication | 1677 |
| a | 10.0877 ± 0.0009 Å |
| b | 13.1379 ± 0.0012 Å |
| c | 13.3299 ± 0.0011 Å |
| α | 79.968 ± 0.002° |
| β | 84.832 ± 0.002° |
| γ | 68.813 ± 0.002° |
| Cell volume | 1621.3 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0703 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1013 |
| Weighted residual factors for all reflections included in the refinement | 0.113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.936 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4502459.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502459.cif |
| 36427 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502458, 4502459, 4502460, 4502461 via cif-deposit CGI script. |
4502459.cif |
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